tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate

C23H22ClFN6O4 — CID 123555797

About tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate

tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 123555797) has the molecular formula C23H22ClFN6O4 and a molecular weight of 500.92 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate
• PubChem CID: 123555797
• Molecular Formula: C23H22ClFN6O4
• Molecular Weight: 500.92 g/mol
• Exact Mass: 500.14
• IUPAC Name: tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate
• SMILES: COc1ncnc2[nH]cc(C(O)c3ccc(N(C(=O)OC(C)(C)C)c4ccc(Cl)nc4)nc3F)c12
• InChI: InChI=1S/C23H22ClFN6O4/c1-23(2,3)35-22(33)31(12-5-7-15(24)26-9-12)16-8-6-13(19(25)30-16)18(32)14-10-27-20-17(14)21(34-4)29-11-28-20/h5-11,18,32H,1-4H3,(H,27,28,29)
• InChIKey: QMVDEBWKIGZMLC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.92
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate (CID 123555797) is tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate is COc1ncnc2[nH]cc(C(O)c3ccc(N(C(=O)OC(C)(C)C)c4ccc(Cl)nc4)nc3F)c12.

What is the InChIKey of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate?

The InChIKey is QMVDEBWKIGZMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4/c1-23(2,3)35-22(33)31(12-5-7-15(24)26-9-12)16-8-6-13(19(25)30-16)18(32)14-10-27-20-17(14)21(34-4)29-11-28-20/h5-11,18,32H,1-4H3,(H,27,28,29).

What are the key properties of tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate?

tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 500.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(6-chloro-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 123555797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).